REMARK Name = BDB043918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.539 1.005 0.535 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.502 1.627 -0.265 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.322 1.389 1.605 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -2.144 0.924 2.732 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.394 2.452 1.258 0.00 0.00 +0.145 C BRANCH 5 6 ATOM 6 N LIG 1 -4.623 2.267 2.072 0.00 0.00 -0.304 NA ATOM 7 H LIG 1 -5.271 3.031 1.902 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 -5.280 0.968 1.866 0.00 0.00 +0.104 C BRANCH 8 9 ATOM 9 C LIG 1 -5.954 0.726 0.484 0.00 0.00 +0.094 C BRANCH 9 10 ATOM 10 N LIG 1 -6.386 -0.663 0.376 0.00 0.00 -0.277 N ATOM 11 H LIG 1 -7.322 -0.941 0.635 0.00 0.00 +0.152 HD ATOM 12 C LIG 1 -5.516 -1.679 0.122 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -4.328 -1.538 -0.123 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -6.183 -2.851 0.209 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.484 -4.112 0.036 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -6.573 -5.186 0.187 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -4.874 -4.230 -1.366 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -4.439 -4.316 1.137 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -7.133 1.697 0.265 0.00 0.00 +0.058 C BRANCH 19 20 ATOM 20 C LIG 1 -7.804 1.555 -1.082 0.00 0.00 -0.046 A ATOM 21 C LIG 1 -7.134 1.929 -2.256 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.758 1.802 -3.497 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.056 1.302 -3.579 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.732 0.929 -2.419 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.111 1.056 -1.176 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -2.808 3.857 1.513 0.00 0.00 +0.063 C BRANCH 26 27 ATOM 27 C LIG 1 -1.781 4.268 0.480 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -0.416 4.241 0.791 0.00 0.00 +0.004 A ATOM 29 C LIG 1 0.537 4.570 -0.174 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.133 4.936 -1.456 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -1.223 4.977 -1.774 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.178 4.646 -0.811 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 -0.462 0.004 0.653 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 0.817 0.672 1.254 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 0.524 1.353 2.494 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -0.341 1.026 2.823 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 1.966 -0.285 1.577 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.339 -0.047 1.160 0.00 0.00 -0.304 N ATOM 39 H LIG 1 4.436 -0.459 2.082 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.093 -0.119 0.581 0.00 0.00 +0.216 C ATOM 41 O LIG 1 2.911 -0.048 -0.630 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.551 -0.058 0.349 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 6.123 -1.490 0.404 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.014 -1.783 -0.606 0.00 0.00 -0.310 N ATOM 45 H LIG 1 7.306 -1.044 -1.233 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.843 -2.276 1.309 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.812 -2.987 -0.590 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 9.180 -2.696 -0.027 0.00 0.00 -0.030 A ATOM 49 C LIG 1 10.255 -2.396 -0.875 0.00 0.00 +0.005 A ATOM 50 C LIG 1 11.509 -2.088 -0.344 0.00 0.00 +0.000 A ATOM 51 C LIG 1 11.698 -2.068 1.037 0.00 0.00 +0.000 A ATOM 52 C LIG 1 10.634 -2.358 1.890 0.00 0.00 +0.000 A ATOM 53 C LIG 1 9.381 -2.669 1.362 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 6.594 0.935 0.888 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 7.570 3.250 0.887 0.00 0.00 +0.007 C ATOM 56 C LIG 1 6.395 2.389 0.410 0.00 0.00 -0.015 C ATOM 57 C LIG 1 5.082 3.010 0.887 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 58 ATOM 58 C LIG 1 -0.276 -0.625 -0.746 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 0.244 -2.074 -0.812 0.00 0.00 -0.015 C ATOM 60 C LIG 1 -0.691 -3.062 -0.115 0.00 0.00 +0.007 C ATOM 61 C LIG 1 0.419 -2.487 -2.279 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 33 58 ENDBRANCH 1 33 TORSDOF 24